7UX
Bonds
| First atom | Second atom | Bond order type | Distance (experimental model) | Distance (ideal model) | Properties |
| C2 | C1 | doub | 1.38Å | 1.38Å | Aromatic |
| C2 | C4 | sing | 1.38Å | 1.38Å | Aromatic |
| C1 | C3 | sing | 1.38Å | 1.37Å | Aromatic |
| C4 | C7 | doub | 1.40Å | 1.38Å | Aromatic |
| C3 | C5 | doub | 1.38Å | 1.38Å | Aromatic |
| C7 | C5 | sing | 1.40Å | 1.38Å | Aromatic |
| C7 | C8 | sing | 1.48Å | 1.44Å | |
| C8 | C6 | doub | 1.35Å | 1.38Å | Aromatic |
| C8 | S21 | sing | 1.76Å | 1.72Å | Aromatic |
| C6 | N17 | sing | 1.32Å | 1.38Å | Aromatic |
| S21 | C9 | sing | 1.71Å | 1.72Å | Aromatic |
| N17 | C9 | doub | 1.30Å | 1.32Å | Aromatic |
| C9 | N19 | sing | 1.39Å | 1.40Å | |
| N19 | C10 | sing | 1.35Å | 1.40Å | |
| O20 | C10 | doub | 1.21Å | 1.23Å | |
| C10 | C15 | sing | 1.51Å | 1.51Å | |
| C15 | C11 | sing | 1.53Å | 1.52Å | |
| C15 | C12 | sing | 1.53Å | 1.51Å | |
| C11 | C13 | sing | 1.53Å | 1.51Å | |
| C12 | C14 | sing | 1.53Å | 1.51Å | |
| C13 | N18 | sing | 1.47Å | 1.46Å | |
| C14 | N18 | sing | 1.47Å | 1.46Å | |
| N18 | C16 | sing | 1.47Å | 1.45Å | |
| C1 | H1 | sing | 1.08Å | 1.08Å | |
| C2 | H2 | sing | 1.08Å | 1.08Å | |
| C3 | H3 | sing | 1.08Å | 1.08Å | |
| C4 | H4 | sing | 1.08Å | 1.08Å | |
| C5 | H5 | sing | 1.08Å | 1.08Å | |
| C6 | H6 | sing | 1.08Å | 1.08Å | |
| C11 | H7 | sing | 1.09Å | 1.10Å | |
| C11 | H8 | sing | 1.09Å | 1.10Å | |
| C12 | H9 | sing | 1.09Å | 1.10Å | |
| C12 | H10 | sing | 1.09Å | 1.10Å | |
| C13 | H11 | sing | 1.09Å | 1.10Å | |
| C13 | H12 | sing | 1.09Å | 1.10Å | |
| C14 | H13 | sing | 1.09Å | 1.10Å | |
| C14 | H14 | sing | 1.09Å | 1.10Å | |
| C15 | H15 | sing | 1.09Å | 1.10Å | |
| C16 | H16 | sing | 1.09Å | 1.10Å | |
| C16 | H17 | sing | 1.09Å | 1.10Å | |
| C16 | H18 | sing | 1.09Å | 1.10Å | |
| N19 | H20 | sing | 0.97Å | 1.00Å |
Angles
| First atom | Second atom | Third atom | Angle (experimental model) | Angle (ideal model) |
| C1 | C2 | C4 | 119.9° | 120.2° |
| C2 | C1 | C3 | 118.9° | 120.3° |
| C2 | C1 | H1 | 120.6° | 119.9° |
| C1 | C2 | H2 | 120.1° | 119.9° |
| C2 | C4 | C7 | 121.3° | 119.8° |
| C4 | C2 | H2 | 120.1° | 119.9° |
| C2 | C4 | H4 | 119.3° | 120.1° |
| C1 | C3 | C5 | 121.5° | 120.1° |
| C3 | C1 | H1 | 120.6° | 119.8° |
| C1 | C3 | H3 | 119.3° | 120.0° |
| C4 | C7 | C5 | 118.8° | 119.8° |
| C4 | C7 | C8 | 120.1° | 120.1° |
| C7 | C4 | H4 | 119.3° | 120.1° |
| C3 | C5 | C7 | 119.7° | 119.8° |
| C5 | C3 | H3 | 119.3° | 119.9° |
| C3 | C5 | H5 | 120.1° | 120.1° |
| C5 | C7 | C8 | 121.1° | 120.1° |
| C7 | C5 | H5 | 120.2° | 120.1° |
| C7 | C8 | C6 | 131.5° | 126.0° |
| C7 | C8 | S21 | 120.3° | 126.0° |
| C6 | C8 | S21 | 108.1° | 107.9° |
| C8 | C6 | N17 | 116.3° | 114.3° |
| C8 | C6 | H6 | 121.8° | 122.9° |
| C8 | S21 | C9 | 91.3° | 90.4° |
| C6 | N17 | C9 | 111.1° | 117.1° |
| N17 | C6 | H6 | 121.9° | 122.9° |
| S21 | C9 | N17 | 113.2° | 110.3° |
| S21 | C9 | N19 | 123.8° | 124.8° |
| N17 | C9 | N19 | 123.0° | 124.9° |
| C9 | N19 | C10 | 131.5° | 120.0° |
| C9 | N19 | H20 | 114.2° | 120.0° |
| N19 | C10 | O20 | 130.4° | 120.0° |
| N19 | C10 | C15 | 110.7° | 120.0° |
| C10 | N19 | H20 | 114.3° | 120.0° |
| O20 | C10 | C15 | 118.9° | 120.0° |
| C10 | C15 | C11 | 109.9° | 109.5° |
| C10 | C15 | C12 | 111.2° | 109.5° |
| C10 | C15 | H15 | 109.0° | 109.5° |
| C11 | C15 | C12 | 108.9° | 109.1° |
| C15 | C11 | C13 | 110.2° | 109.3° |
| C15 | C11 | H7 | 109.3° | 109.6° |
| C15 | C11 | H8 | 109.3° | 109.5° |
| C11 | C15 | H15 | 108.9° | 109.5° |
| C15 | C12 | C14 | 110.0° | 109.3° |
| C15 | C12 | H9 | 109.3° | 109.5° |
| C15 | C12 | H10 | 109.3° | 109.6° |
| C12 | C15 | H15 | 108.9° | 109.6° |
| C11 | C13 | N18 | 109.4° | 109.5° |
| C13 | C11 | H7 | 109.3° | 109.5° |
| C13 | C11 | H8 | 109.3° | 109.5° |
| C11 | C13 | H11 | 109.5° | 109.4° |
| C11 | C13 | H12 | 109.5° | 109.5° |
| C12 | C14 | N18 | 110.5° | 109.5° |
| C14 | C12 | H9 | 109.4° | 109.4° |
| C14 | C12 | H10 | 109.3° | 109.5° |
| C12 | C14 | H13 | 109.2° | 109.5° |
| C12 | C14 | H14 | 109.2° | 109.5° |
| C13 | N18 | C14 | 109.2° | 111.2° |
| C13 | N18 | C16 | 106.4° | 111.0° |
| N18 | C13 | H11 | 109.5° | 109.4° |
| N18 | C13 | H12 | 109.5° | 109.5° |
| C14 | N18 | C16 | 106.5° | 111.0° |
| N18 | C14 | H13 | 109.2° | 109.4° |
| N18 | C14 | H14 | 109.2° | 109.4° |
| N18 | C16 | H16 | 109.5° | 109.5° |
| N18 | C16 | H17 | 109.5° | 109.4° |
| N18 | C16 | H18 | 109.5° | 109.5° |
| H7 | C11 | H8 | 109.4° | 109.5° |
| H9 | C12 | H10 | 109.5° | 109.5° |
| H11 | C13 | H12 | 109.5° | 109.5° |
| H13 | C14 | H14 | 109.5° | 109.5° |
| H16 | C16 | H17 | 109.5° | 109.5° |
| H16 | C16 | H18 | 109.5° | 109.5° |
| H17 | C16 | H18 | 109.4° | 109.5° |
Dihedrals
| First atom | Second atom | Third atom | Fourth atom | Torsion (experimental model) | Torsion (ideal model) |
| C1 | C2 | C4 | H2 | 180.0° | 179.9° |
| C2 | C1 | C3 | H1 | 180.0° | 179.7° |
| C1 | C2 | C4 | C7 | 0.0° | 0.0° |
| C2 | C1 | C3 | C5 | 0.3° | 0.2° |
| C2 | C1 | C3 | H3 | 179.7° | 179.7° |
| C1 | C2 | C4 | H4 | 180.0° | 179.9° |
| C4 | C2 | C1 | C3 | 0.2° | 0.0° |
| C2 | C4 | C7 | H4 | 180.0° | 180.0° |
| C2 | C4 | C7 | C5 | 0.1° | 0.2° |
| C2 | C4 | C7 | C8 | 179.9° | 180.0° |
| C4 | C2 | C1 | H1 | 179.8° | 179.7° |
| C1 | C3 | C5 | H3 | 180.0° | 179.9° |
| C1 | C3 | C5 | C7 | 0.2° | 0.4° |
| C3 | C1 | C2 | H2 | 179.8° | 179.9° |
| C1 | C3 | C5 | H5 | 179.8° | 180.0° |
| C4 | C7 | C5 | C3 | 0.0° | 0.4° |
| C4 | C7 | C5 | C8 | 180.0° | 179.8° |
| C4 | C7 | C8 | C6 | 129.2° | 180.0° |
| C4 | C7 | C8 | S21 | 49.9° | 0.0° |
| C7 | C4 | C2 | H2 | 180.0° | 179.9° |
| C4 | C7 | C5 | H5 | 180.0° | 180.0° |
| C3 | C5 | C7 | H5 | 180.0° | 179.6° |
| C3 | C5 | C7 | C8 | 180.0° | 179.8° |
| C5 | C3 | C1 | H1 | 179.7° | 179.9° |
| C5 | C7 | C8 | C6 | 50.8° | 0.3° |
| C5 | C7 | C8 | S21 | 130.2° | 179.8° |
| C7 | C5 | C3 | H3 | 179.8° | 179.5° |
| C5 | C7 | C4 | H4 | 179.9° | 179.8° |
| C7 | C8 | C6 | S21 | 179.2° | 179.9° |
| C7 | C8 | C6 | N17 | 179.3° | 180.0° |
| C7 | C8 | S21 | C9 | 179.2° | 179.8° |
| C8 | C7 | C4 | H4 | 0.1° | 0.0° |
| C8 | C7 | C5 | H5 | 0.0° | 0.3° |
| C7 | C8 | C6 | H6 | 0.7° | 0.3° |
| C8 | C6 | N17 | H6 | 180.0° | 179.7° |
| C6 | C8 | S21 | C9 | 0.0° | 0.2° |
| C8 | C6 | N17 | C9 | 0.3° | 0.3° |
| S21 | C8 | C6 | N17 | 0.1° | 0.0° |
| C8 | S21 | C9 | N17 | 0.2° | 0.4° |
| C8 | S21 | C9 | N19 | 179.9° | 179.9° |
| S21 | C8 | C6 | H6 | 179.9° | 179.7° |
| C6 | N17 | C9 | S21 | 0.3° | 0.4° |
| C6 | N17 | C9 | N19 | 180.0° | 180.0° |
| S21 | C9 | N17 | N19 | 179.6° | 179.5° |
| S21 | C9 | N19 | C10 | 4.9° | 179.5° |
| S21 | C9 | N19 | H20 | 175.1° | 0.5° |
| N17 | C9 | N19 | C10 | 175.5° | 0.0° |
| C9 | N17 | C6 | H6 | 179.7° | 180.0° |
| N17 | C9 | N19 | H20 | 4.5° | 180.0° |
| C9 | N19 | C10 | H20 | 180.0° | 180.0° |
| C9 | N19 | C10 | O20 | 3.6° | 0.0° |
| C9 | N19 | C10 | C15 | 175.9° | 180.0° |
| N19 | C10 | O20 | C15 | 179.5° | 179.9° |
| N19 | C10 | C15 | C11 | 175.5° | 180.0° |
| N19 | C10 | C15 | C12 | 63.9° | 60.4° |
| N19 | C10 | C15 | H15 | 56.3° | 59.9° |
| O20 | C10 | C15 | C11 | 4.1° | 0.1° |
| O20 | C10 | C15 | C12 | 116.5° | 119.7° |
| O20 | C10 | C15 | H15 | 123.3° | 120.1° |
| O20 | C10 | N19 | H20 | 176.4° | 180.0° |
| C10 | C15 | C11 | C12 | 122.0° | 119.9° |
| C10 | C15 | C11 | H15 | 119.3° | 120.1° |
| C10 | C15 | C12 | H15 | 120.2° | 120.2° |
| C10 | C15 | C11 | C13 | 178.3° | 177.5° |
| C10 | C15 | C12 | C14 | 176.3° | 177.6° |
| C10 | C15 | C11 | H7 | 61.6° | 57.6° |
| C10 | C15 | C11 | H8 | 58.2° | 62.5° |
| C10 | C15 | C12 | H9 | 56.2° | 62.6° |
| C10 | C15 | C12 | H10 | 63.7° | 57.6° |
| C15 | C10 | N19 | H20 | 4.1° | 0.0° |
| C11 | C15 | C12 | H15 | 118.6° | 120.0° |
| C15 | C11 | C13 | H7 | 120.1° | 120.0° |
| C15 | C11 | C13 | H8 | 120.1° | 120.0° |
| C11 | C15 | C12 | C14 | 55.1° | 57.7° |
| C15 | C11 | C13 | N18 | 60.6° | 59.2° |
| C15 | C11 | H7 | H8 | 119.7° | 120.2° |
| C11 | C15 | C12 | H9 | 65.0° | 177.6° |
| C11 | C15 | C12 | H10 | 175.1° | 62.3° |
| C15 | C11 | C13 | H11 | 59.4° | 60.8° |
| C15 | C11 | C13 | H12 | 179.4° | 179.2° |
| C12 | C15 | C11 | C13 | 56.3° | 57.7° |
| C15 | C12 | C14 | H9 | 120.1° | 119.9° |
| C15 | C12 | C14 | H10 | 120.0° | 120.0° |
| C15 | C12 | C14 | N18 | 58.9° | 59.2° |
| C12 | C15 | C11 | H7 | 176.4° | 62.2° |
| C12 | C15 | C11 | H8 | 63.8° | 177.6° |
| C15 | C12 | H9 | H10 | 119.7° | 120.2° |
| C15 | C12 | C14 | H13 | 179.0° | 179.2° |
| C15 | C12 | C14 | H14 | 61.3° | 60.8° |
| C11 | C13 | N18 | H11 | 120.0° | 119.9° |
| C11 | C13 | N18 | H12 | 120.0° | 120.1° |
| C11 | C13 | N18 | C14 | 63.0° | 61.7° |
| C11 | C13 | N18 | C16 | 177.5° | 174.2° |
| C13 | C11 | H7 | H8 | 119.7° | 120.0° |
| C11 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | C11 | C15 | H15 | 62.4° | 62.3° |
| C12 | C14 | N18 | C13 | 62.5° | 61.7° |
| C12 | C14 | N18 | H13 | 120.2° | 120.0° |
| C12 | C14 | N18 | H14 | 120.1° | 120.0° |
| C12 | C14 | N18 | C16 | 177.0° | 174.2° |
| C14 | C12 | H9 | H10 | 119.8° | 120.1° |
| C12 | C14 | H13 | H14 | 119.5° | 120.0° |
| C14 | C12 | C15 | H15 | 63.6° | 62.2° |
| C13 | N18 | C14 | C16 | 114.5° | 124.1° |
| N18 | C13 | C11 | H7 | 179.3° | 60.8° |
| N18 | C13 | C11 | H8 | 59.5° | 179.1° |
| N18 | C13 | H11 | H12 | 120.0° | 120.0° |
| C13 | N18 | C14 | H13 | 177.3° | 178.2° |
| C13 | N18 | C14 | H14 | 57.6° | 58.3° |
| C13 | N18 | C16 | H16 | 180.0° | 60.0° |
| C13 | N18 | C16 | H17 | 60.0° | 180.0° |
| C13 | N18 | C16 | H18 | 60.0° | 60.1° |
| N18 | C14 | C12 | H9 | 61.2° | 179.1° |
| N18 | C14 | C12 | H10 | 178.9° | 60.8° |
| C14 | N18 | C13 | H11 | 57.0° | 58.3° |
| C14 | N18 | C13 | H12 | 177.0° | 178.2° |
| N18 | C14 | H13 | H14 | 119.6° | 119.9° |
| C14 | N18 | C16 | H16 | 63.6° | 175.8° |
| C14 | N18 | C16 | H17 | 56.4° | 55.8° |
| C14 | N18 | C16 | H18 | 176.4° | 64.1° |
| C16 | N18 | C13 | H11 | 57.5° | 65.9° |
| C16 | N18 | C13 | H12 | 62.5° | 54.1° |
| C16 | N18 | C14 | H13 | 62.8° | 54.2° |
| C16 | N18 | C14 | H14 | 56.9° | 65.8° |
| N18 | C16 | H16 | H17 | 120.0° | 119.9° |
| N18 | C16 | H16 | H18 | 120.0° | 120.1° |
| N18 | C16 | H17 | H18 | 120.0° | 120.0° |
| H1 | C1 | C2 | H2 | 0.2° | 0.4° |
| H1 | C1 | C3 | H3 | 0.3° | 0.0° |
| H2 | C2 | C4 | H4 | 0.0° | 0.0° |
| H3 | C3 | C5 | H5 | 0.2° | 0.1° |
| H7 | C11 | C13 | H11 | 60.7° | 179.2° |
| H7 | C11 | C13 | H12 | 59.3° | 59.2° |
| H7 | C11 | C15 | H15 | 57.7° | 177.7° |
| H8 | C11 | C13 | H11 | 179.5° | 59.2° |
| H8 | C11 | C13 | H12 | 60.5° | 60.9° |
| H8 | C11 | C15 | H15 | 177.5° | 57.6° |
| H9 | C12 | C14 | H13 | 59.0° | 60.9° |
| H9 | C12 | C14 | H14 | 178.6° | 59.1° |
| H9 | C12 | C15 | H15 | 176.3° | 57.6° |
| H10 | C12 | C14 | H13 | 60.9° | 59.2° |
| H10 | C12 | C14 | H14 | 58.8° | 179.2° |
| H10 | C12 | C15 | H15 | 56.5° | 177.8° |
| H16 | C16 | H17 | H18 | 120.0° | 120.0° |
